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Issue 15, 2016
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Calibration of 57Fe Mössbauer constants by first principles

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Abstract

Electron density and eigenvalues of the 3 × 3 matrix of the electric field gradients at the 57Fe nuclei positions have been evaluated with the periodic ab initio CRYSTAL code for a wide range of crystalline compounds, adopting different computational approaches (Hartree–Fock, gradient corrected and hybrids functionals). The robust calibration procedure, involving experimental isomer shifts and quadrupolar splittings, yields reliable Mössbauer parameters, i.e. the isomer shift constant (α) and the nuclear quadrupolar moment (Q). Dependence of the results on the Hamiltonian is explored and well suited localized basis sets for periodic calculations are provided.

Graphical abstract: Calibration of 57Fe Mössbauer constants by first principles

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Article information


Submitted
21 Dec 2015
Accepted
17 Mar 2016
First published
22 Mar 2016

Phys. Chem. Chem. Phys., 2016,18, 10201-10206
Article type
Paper

Calibration of 57Fe Mössbauer constants by first principles

S. Casassa and A. M. Ferrari, Phys. Chem. Chem. Phys., 2016, 18, 10201
DOI: 10.1039/C5CP07882B

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